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Spotted when explaining to Noel - documentation should include a good…
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… general purpose setting.
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johnmay committed Sep 9, 2017
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* {@link ElectronDonation#cdk()}, {@link ElectronDonation#cdkAllowingExocyclic()},
* {@link ElectronDonation#daylight()} or {@link ElectronDonation#piBonds()}.
*
* <br>
* <br>
* <b>Recommended Usage:</b><br>
* Which model/cycles to use depends on the situation but a good general
* purpose configuration is shown below:
* <blockquote><pre>
* // mimics the old CDKHuckelAromaticityDetector which uses the CDK atom types
* ElectronDonation model = ElectronDonation.cdk();
* CycleFinder cycles = Cycles.cdkAromaticSet();
* ElectronDonation model = ElectronDonation.daylight();
* CycleFinder cycles = Cycles.or(Cycles.all(), Cycles.all(6));
* Aromaticity aromaticity = new Aromaticity(model, cycles);
*
* // apply our configured model to each molecule, the CDK model
* // requires that atom types are perceived
* // apply our configured model to each molecule
* for (IAtomContainer molecule : molecules) {
* AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(molecule);
* aromaticity.apply(molecule);
* }
* </pre></blockquote>
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